Table 4 Various energies and docking energy of the bromelain molecule with 5 proteins
Name | Initial Potential Energy | Initial RMS gradient | Electrostatic Energy | Final Potential Energy | vdW energy | Final RMS gradient | Dock energy |
|---|---|---|---|---|---|---|---|
5 HT | − 26,068.7 | 117.015 | − 71,416.8 | − 69,678.6 | − 7,594.3 | 1.19648 | |
Bromelain | 567.956 | 35.6451 | − 173.058 | 9.75461 | − 15.5311 | 0.94098 | − 37.3561 |
BDNF | − 6,083.12 | 32.0812 | − 13,700.8 | − 13,447.2 | − 1,391.46 | 1.07727 | |
Bromelain | 567.956 | 35.6451 | − 173.058 | 9.75461 | − 15.5311 | 0.94098 | − 33.6162 |
CREB | 2.4846 | 8.6024 | − 16,935.4 | − 14,864.7 | − 973.467 | 1.65673 | |
Bromelain | 567.956 | 35.6451 | − 173.058 | 9.75461 | − 15.5311 | 0.94098 | − 23.265 |
1L-1β | 35,589.6 | 5,059.84 | − 53,605.8 | − 52,401.5 | − 5,344.93 | 1.06102 | |
Bromelain | 567.956 | 35.6451 | − 173.058 | 9.75461 | − 15.5311 | 0.94098 | − 36.9467 |
TrkB | − 6,958.09 | 294.389 | − 18,159.6 | − 18,047 | − 2,075.86 | 1.05823 | |
Bromelain | 567.956 | 35.6451 | − 173.058 | 9.75461 | − 15.5311 | 0.94098 | − 64.5259 |